Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.38E-03 0 0.0000 0.00 0 0.1 0.03 0 0.0142 0.14 2 3.50E-03 0 0.0001 0.01 0 0.1 0.03 0 0.0098 0.09 3 7.18E-03 2 0.0007 0.04 0 0.1 0.03 0 0.0392 0.30 4 1.20E-02 2 0.0010 0.05 0 0.2 0.03 0 0.0861 0.58 5 1.21E-02 0 0.0001 0.01 0 0.2 0.06 0 0.0143 0.14 6 1.22E-02 1 0.0006 0.04 0 0.3 0.05 0 0.0101 0.08 7 1.92E-02 3 0.0008 0.04 0 0.2 0.06 0 0.1358 1.17 8 1.92E-02 1 0.0005 0.03 0 0.3 0.07 0 0.0141 0.14 9 1.94E-02 1 0.0005 0.04 0 0.2 0.06 0 0.1538 1.35 10 2.47E-02 0 0.0003 0.01 0 0.4 0.06 0 0.0466 0.36 11 2.89E-02 1 0.0007 0.05 0 0.4 0.07 0 0.0161 0.14 12 2.92E-02 1 0.0004 0.02 0 0.4 0.08 0 0.0085 0.05 13 3.07E-02 0 0.0001 0.01 0 0.4 0.07 0 0.0255 0.17 14 3.10E-02 2 0.0007 0.04 0 0.3 0.07 0 0.1530 1.36 15 3.16E-02 2 0.0007 0.04 0 0.4 0.06 0 0.1534 1.36 16 3.37E-02 0 0.0005 0.02 0 0.5 0.07 0 0.0048 0.04 17 3.73E-02 1 0.0008 0.05 0 0.5 0.08 0 0.0130 0.12 18 4.18E-02 2 0.0015 0.09 0 0.5 0.08 0 0.1360 0.80 19 4.70E-02 1 0.0023 0.17 0 0.2 0.06 0 0.0000 0.00 20 4.84E-02 4 0.0011 0.04 0 0.5 0.08 0 0.1698 1.49 Ave 2.46E-02 1 0.0007 0.04 0 0.3 0.06 0 0.0602 0.49 +/- 1.34E-02 1 0.0005 0.04 0 0.1 0.02 0 0.0620 0.53 Min 2.38E-03 0 0.0000 0.00 0 0.1 0.03 0 0.0000 0.00 Max 4.84E-02 4 0.0023 0.17 0 0.5 0.08 0 0.1698 1.49 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 0 violated distance restraints. 0 violated van der Waals restraints. 0 violated angle restraints. Consensus secondary structure in 6 or more conformers: 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 86 Sheet : A A Bridge1 : a a 5-turn : >5555< >5555< 4-turn : >>>>XXXXXXXX<<<< >>>><<<< >>>>XXXXXXXXXXX<<<< >>>>XXXXXX<<<< 3-turn : >>3<< >33<>33<>>333< >33< >33< >>3<< Summary : HHHHHHHHHHHHHH b HHHHHH3 HHHHHHHHHHHHHHHHH b HHHHHHHHHHHH Sequence : MGHHHHHHSHPNEEARLDILKIHSRKMNLTRGINLRKIAELMPGASGAEVKGVCTEAGMYALRERRVHVTQEDFEMAVAKVMQKDS 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 86 Split angles: mean1 mean2 dev # 1 5 10 15 20 PSI HIS 10 69.9 157.2 1.1 6 + ++++ + CHI1 GLU 14 -57.2 -138.6 5.7 7 +++ ++ + + CHI1 SER 24 73.8 -67.4 10.7 2 ++ CHI1 ARG 25 -87.0 78.7 8.1 4 + + + + CHI2 MET 27 -152.3 148.7 4.3 5 + + + + + CHI3 MET 27 -47.4 44.8 2.8 5 + + + + + CHI1 ASN 28 -75.3 -168.6 4.8 4 + + + + CHI1 ARG 31 -72.4 52.7 6.7 3 + + + CHI2 GLU 40 -173.1 -80.5 7.2 4 + + + + CHI2 MET 42 -175.4 -84.4 10.4 6 +++ ++ + CHI3 MET 42 90.2 -109.4 17.5 7 ++++++ + CHI2 MET 59 -103.3 -54.9 1.4 1 + CHI3 MET 59 54.4 -45.8 2.6 1 + CHI2 ARG 65 -65.3 95.5 3.8 9 + + ++ ++ +++ CHI3 ARG 66 -150.6 -73.8 4.0 6 + + + + ++ CHI1 HIS 68 49.9 -79.6 4.2 6 ++ ++ + + CHI2 HIS 68 -91.5 40.4 6.1 6 ++ ++ + + CHI2 GLN 71 179.0 83.2 5.7 4 + + ++ CHI2 MET 76 -67.6 -134.6 5.6 3 + + + CHI3 MET 76 -59.0 61.6 2.3 3 + + + CHI2 MET 82 -68.0 -148.4 3.0 5 + ++++ CHI3 MET 82 -76.2 72.1 7.7 5 + ++++ PHI ASP 85 -112.8 53.4 16.9 5 + ++ + + 23 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 HIS 10 1 ........+. . . .... Residues in most favored regions : 86.4 % Residues in additionally allowed regions: 13.5 % (symbol: .) Residues in generously allowed regions : 0.1 % (symbol: +) Residues in disallowed regions : 0.0 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H ARG 16 - O ASN 12 20 ++++++++++++++++++++ H LEU 17 - O GLU 13 20 ++++++++++++++++++++ H ASP 18 - O GLU 14 16 +++++++++++ +++ + + H ILE 19 - O ARG 16 6 ++ + ++ + H LYS 21 - O LEU 17 19 +++++++++++++++++ ++ H ILE 22 - O ASP 18 19 +++++++++++++++++++ H HIS 23 - O ILE 19 19 + ++++++++++++++++++ H SER 24 - O LEU 20 15 ++++ ++++++ +++ ++ HG SER 24 - O LYS 21 7 ++ + + ++ + H ARG 25 - O LYS 21 14 ++++ +++ ++ +++ ++ HD21 ASN 28 - O VAL 67 12 + ++ + + +++ ++++ H THR 30 - O VAL 69 10 + + ++++ +++ + H GLY 32 - O THR 30 11 + ++ ++ ++ + + ++ H ALA 39 - O LEU 35 20 ++++++++++++++++++++ H LEU 41 - O ILE 38 19 +++++++ ++++++++++++ H MET 42 - O ALA 39 12 ++ + +++ +++ +++ H VAL 50 - O SER 46 16 ++++++++ + +++++ ++ H LYS 51 - O GLY 47 13 + + +++ ++++++ + + H CYS 54 - O VAL 50 7 + + + + + + + H THR 55 - O LYS 51 13 + + ++ ++ ++++ +++ H GLU 56 - O GLY 52 20 ++++++++++++++++++++ H ALA 57 - O VAL 53 20 ++++++++++++++++++++ H GLY 58 - O CYS 54 9 +++ + + ++ + + H MET 59 - O GLU 56 10 + +++ +++ + ++ H TYR 60 - O GLU 56 14 ++ +++++ +++++ ++ H LEU 62 - O GLY 58 17 +++++ ++ ++++++++++ H ARG 63 - O MET 59 20 ++++++++++++++++++++ H ARG 65 - O LEU 62 20 ++++++++++++++++++++ H ARG 66 - O ALA 61 20 ++++++++++++++++++++ H VAL 69 - O ASN 28 14 ++ + ++++ + +++ +++ H THR 70 - OD1 ASP 73 11 + ++ +++ + ++++ HE21 GLN 71 - O ASN 34 7 ++ ++ +++ H ASP 73 - O THR 70 10 + + +++ +++ + + H GLU 75 - O GLN 71 20 ++++++++++++++++++++ H MET 76 - O GLU 72 20 ++++++++++++++++++++ H ALA 77 - O ASP 73 17 +++++++ + + ++++++++ H VAL 78 - O PHE 74 13 ++ +++ +++ +++ + + H ALA 79 - O GLU 75 12 + + + ++++ +++ ++ H VAL 81 - O ALA 77 20 ++++++++++++++++++++ H MET 82 - O VAL 78 20 ++++++++++++++++++++ 40 hydrogen bonds. RMSDs for residues 12..82: Average backbone RMSD to mean : 0.33 +/- 0.08 A (0.23..0.58 A; 20 structures) Average heavy atom RMSD to mean : 0.84 +/- 0.07 A (0.63..0.97 A; 20 structures)